Hi,

=0A

In r= eply to the question, i dont about the method to modify but you can succeed= in getting what you need by using eH program developed by prof.Raold Hofma= nn. Sorry if it doesnt help you.

=0A

srikanth = p

=0A

=0A=0AFrom: Matthew= Clark mclark|a|pharmatrope.com <owner-chemistry ~~ ccl.net>
To: "Peddireddy, Srikanth "= <srikanth.pedireddy ~~ yahoo.in>
Subject: CCL: force fields for torsion rotat= ions

Is there a standard method to modify force field pot= entials to get the correct energy profile for torsion rotation when using r= igid rotations?
That is, rotating a torsion while leaving the bon= d lengths and angles constant.

Matthew Clark
Pharmatrope

=0A

Love Cricket? Check o= ut live scores, photos, video highlights and more. C= lick here. --0-1988117722-1247676212=:99699-- From owner-chemistry@ccl.net Thu Jul 16 14:24:01 2009 From: "aa aa^-^chemaxon.hu" To: CCL Subject: CCL: ChemAxon's JChem for Excel launched Message-Id: <-39794-090716134748-16366-22G/Rq5f0xbq5PJ/13cigw|,|server.ccl.net> X-Original-From: aa Content-Type: multipart/alternative; boundary="------------090106040703080004050608" Date: Thu, 16 Jul 2009 19:47:31 +0200 MIME-Version: 1.0 Sent to CCL by: aa [aa{}chemaxon.hu] This is a multi-part message in MIME format. --------------090106040703080004050608 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Please excuse cross postings. I write to announce the launch of JChem for Excel. JChem for Excel brings almost all of the chemical information features of JChem to ExcelTM. Highlights; full support for structures (view, edit, search, order and manage), import/export a very wide range of chemical file types or access remote databases, populate cells with structure based prediction results and R-group decomposition. For more information about and to download, please visit this page: http://www.chemaxon.com/product/jc4xl.html We will be introducing JChem for Excel at a free public webinar on July 21st at 11:00 AM EDT. To participate please register: https://www2.gotomeeting.com/register/808831642 JChem for Excel will also be demonstrated at a workshop at ChemAxon's 2nd US User Group Meeting, taking place September 15-16, in San Diego, CA. To find out more see: http://www.chemaxon.com/training/UGM0914.html JChem, like all ChemAxon functionality is free to evaluate and free for academic teaching and research. To find out more our Academic Package and sign up please visit: http://www.chemaxon.com/acpack_conditions.html Cheers Alex -- *Alex Allardyce* Marketing Dir. *ChemAxon* *Ltd*. Maramaros koz 3/A, Budapest, 1037, Hungary Tel: +361 453 0435 skype: alex_allardyce --------------090106040703080004050608 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Please excuse cross postings.

I write to announce the launch of JChem for Excel. JChem for Excel brings almost all of the chemical information features of JChem to ExcelTM.

Highlights; full support for structures (view, edit, search, order and manage), import/export a very wide range of chemical file types or access remote databases, populate cells with structure based prediction results and R-group decomposition. For more information about and to download, please visit this page: http://www.chemaxon.com/product/jc4xl.html

We will be introducing JChem for Excel at a free public webinar on July 21st at 11:00 AM EDT. To participate please register: https://www2.gotomeeting.com/register/808831642

JChem for Excel will also be demonstrated at a workshop at ChemAxon’s 2nd US User Group Meeting, taking place September 15-16, in San Diego, CA. To find out more see: http://www.chemaxon.com/training/UGM0914.html

JChem, like all ChemAxon functionality is free to evaluate and free for academic teaching and research. To find out more our Academic Package and sign up please visit: http://www.chemaxon.com/acpack_conditions.html

Cheers
Alex

Alex Allardyce

Marketing Dir.
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435
skype: alex_allardyce

--------------090106040703080004050608-- From owner-chemistry@ccl.net Thu Jul 16 14:57:01 2009 From: "Serdar Badoglu sbadoglu#%#gazi.edu.tr" To: CCL Subject: CCL: predicting NMR shiftings Message-Id: <-39795-090716144509-31951-4IDBzyZmjgCJGedZuwhJXA-#-server.ccl.net> X-Original-From: "Serdar Badoglu" Date: Thu, 16 Jul 2009 14:45:05 -0400 Sent to CCL by: "Serdar Badoglu" [sbadoglu++gazi.edu.tr] I'd like to thank you all for your replies, they were really helpful to me. Best regards, -- Serdar Badoglu -- From owner-chemistry@ccl.net Thu Jul 16 15:34:01 2009 From: "ghada emam khedr khedrghada~!~yahoo.com" To: CCL Subject: CCL: structure Message-Id: <-39796-090716145629-5696-8RhzcKNqo5QOw5NTZoFqTg##server.ccl.net> X-Original-From: "ghada emam khedr" Date: Thu, 16 Jul 2009 14:56:25 -0400 Sent to CCL by: "ghada emam khedr" [khedrghada%a%yahoo.com] i want to know the structure of CH4 cation From owner-chemistry@ccl.net Thu Jul 16 17:47:01 2009 From: "Robert Clark bclark^bcmetrics.com" To: CCL Subject: CCL:G: predicting NMR shiftings Message-Id: <-39797-090716150334-10777-yrRxjbvJtcRwTJeHponNoQ(-)server.ccl.net> X-Original-From: Robert Clark Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Thu, 16 Jul 2009 13:03:12 -0500 MIME-Version: 1.0 Sent to CCL by: Robert Clark [bclark!A!bcmetrics.com]
Dear Serdar,

You might want to take a look at Baldridge & Siegel (http://pubs.acs.org/doi/abs/10.1021/jp990523x). Also be aware there there is a lot of potential confusion caused by the fact that the empirical 1H and 13C chemical shifts of TMS is taken as zero by convention; the absolute (de)shieldings are quite different. I am not suer what the "experimental value of -7.0" refers to in this context.

Cheers

Bob Clark

Cyril Bauvais cyril.bauvais .. gmail.com wrote:

Dear Serdar,

I don't have a optimized file of TMS for you but notice that NMR shieldeing calculations are very sensitive to the structure you use for shielding calculation. So, be careful with the method you are using for structure calculation (and conformational search, if it should be )

Regards,

CB

On Thu, Jul 16, 2009 at 2:16 PM, Serdar Badoglu sbadoglu() gazi.edu.tr <owner-chemistry . ccl.net> wrote:

Sent to CCL by: "Serdar Badoglu" [sbadoglu{:}gazi.edu.tr]
Hi, all. I'm trying to learn how to predict NMR shiftings using Gaussian 03. As a start I worked on the example from Foresman & Frisch's book pg 21. My calculated isotropic value for methane is OK, but I have some trouble on obtaining an acceptable value for TMS. I'm suspicious about my own optimization of TMS (gives an NMR shielding tensor between 199-200, which means there are no reasonable shiftings at all, but the book refers to a shifting of -3.9 ppm and the experimental value was -7.0 ppm), and I don't have the example files indicated in the book. So, if anyone can send me a properly optimized TMS (and any other common reference substances) output I'd be grateful. Thank you.

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